A Multiscale Simulation Approach to Compute Protein–Ligand Association Rate Constants by Combining Brownian Dynamics and Molecular Dynamics

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SEEK ID: https://testing.sysmo-db.org/publications/100

DOI: 10.1021/acs.jcim.5c01488

Projects: Xiaoming Test

Publication type: Journal

Journal: Journal of Chemical Information and Modeling

Citation: J. Chem. Inf. Model. 65(20):11215-11231

Date Published: 27th Oct 2025

Registered Mode: by DOI

Authors: Abraham Muñiz-Chicharro, Gaurav K. Ganotra, Rebecca C. Wade

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Muñiz-Chicharro, A., Ganotra, G. K., & Wade, R. C. (2025). A Multiscale Simulation Approach to Compute Protein–Ligand Association Rate Constants by Combining Brownian Dynamics and Molecular Dynamics. In Journal of Chemical Information and Modeling (Vol. 65, Issue 20, pp. 11215–11231). American Chemical Society (ACS). https://doi.org/10.1021/acs.jcim.5c01488
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Created: 29th Oct 2025 at 16:59

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